3-amino-1,1,1-trifluoropropane-2-thiol

C3H6F3NS — CID 4618291

IUPAC3-amino-1,1,1-trifluoropropane-2-thiol
SMILESNCC(S)C(F)(F)F
InChIInChI=1S/C3H6F3NS/c4-3(5,6)2(8)1-7/h2,8H,1,7H2
InChIKeyVEMMUDPIQMPJIC-UHFFFAOYSA-N
MW145.15 g/mol
LogP0.81
Rot. Bonds1

About 3-amino-1,1,1-trifluoropropane-2-thiol

3-amino-1,1,1-trifluoropropane-2-thiol (PubChem CID 4618291) has the molecular formula C3H6F3NS and a molecular weight of 145.15 g/mol. Its IUPAC name is 3-amino-1,1,1-trifluoropropane-2-thiol.

Molecular Properties

Compound Name3-amino-1,1,1-trifluoropropane-2-thiol
PubChem CID4618291
Molecular FormulaC3H6F3NS
Molecular Weight145.15 g/mol
Exact Mass145.02
IUPAC Name3-amino-1,1,1-trifluoropropane-2-thiol
SMILESNCC(S)C(F)(F)F
InChIInChI=1S/C3H6F3NS/c4-3(5,6)2(8)1-7/h2,8H,1,7H2
InChIKeyVEMMUDPIQMPJIC-UHFFFAOYSA-N
XLogP0.81
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.15
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1,1,1-trifluoropropane-2-thiol?
The IUPAC name of 3-amino-1,1,1-trifluoropropane-2-thiol (CID 4618291) is 3-amino-1,1,1-trifluoropropane-2-thiol.
What is the SMILES notation for 3-amino-1,1,1-trifluoropropane-2-thiol?
The canonical SMILES for 3-amino-1,1,1-trifluoropropane-2-thiol is NCC(S)C(F)(F)F.
What is the InChIKey of 3-amino-1,1,1-trifluoropropane-2-thiol?
The InChIKey is VEMMUDPIQMPJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6F3NS/c4-3(5,6)2(8)1-7/h2,8H,1,7H2.
What are the key properties of 3-amino-1,1,1-trifluoropropane-2-thiol?
3-amino-1,1,1-trifluoropropane-2-thiol has a molecular weight of 145.15 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1,1-trifluoropropane-2-thiol is sourced from PubChem (CID 4618291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).